科研之友
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摘要
A new angular-dependent semi-empirical interatomic potential suitable for atomistic simulations of plastic deformation, fracture and related processes in body-centered cubic Ta has been constructed by fitting to experimental properties and a first-principles database generated in this work. The potomial reasonably reproduces a variety of properties of Ta, including elastic constants, thermal expansion, high-pressure behavior, the vacancy formation and migration energies, surface energies, gamma surfaces on the [110] and 12 111 planes, energy along the twinning and anti-twinning deformation paths, structure of the [211] twin boundary and energies of alternate crystal structures of Ta. The potential s applied to calculate the core structure of the 1/2(111) screw dislocation and the critical resolved shear stress as a function of the angli, between the (211) slip plane and the maximum-stress plane. The results are in good agreement with previous first-principles calcula:ions and experimentally known mechanical behavior of body-centered cubic metals.
- 出版日期2006-11
